Detailed information for compound 1103684

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.482 | Formula: C25H24N4O4
  • H donors: 2 H acceptors: 5 LogP: 2.35 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(nn1)N1CCC2(CC1)Oc1c(C2=O)cccc1)NCC(c1ccccc1)O
  • InChi: 1S/C25H24N4O4/c30-20(17-6-2-1-3-7-17)16-26-24(32)19-10-11-22(28-27-19)29-14-12-25(13-15-29)23(31)18-8-4-5-9-21(18)33-25/h1-11,20,30H,12-16H2,(H,26,32)
  • InChiKey: ZVZNQIQSIUMNAS-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens stearoyl-CoA desaturase (delta-9-desaturase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Neospora caninum fatty acyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium berghei stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium knowlesi stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania infantum stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania braziliensis stearic acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Brugia malayi acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma brucei gambiense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium yoelii delta-9 fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania braziliensis fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma congolense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma brucei fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Loa Loa (eye worm) acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium falciparum stearoyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0168 0.3619 1
Mycobacterium tuberculosis Probable hydrolase 0.0071 0.1489 0.0294
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0071 0.1489 0.0294
Loa Loa (eye worm) hypothetical protein 0.0071 0.1489 0.5082
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.202 0.5583
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.202 0.5583
Mycobacterium ulcerans beta-lactamase 0.0071 0.1489 1
Mycobacterium tuberculosis Probable lipase LipD 0.0071 0.1489 0.0294
Leishmania major hypothetical protein, conserved 0.0071 0.1489 0.1519
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.1489 0.4114
Echinococcus granulosus beta LACTamase domain containing family member 0.0071 0.1489 0.4114
Trichomonas vaginalis esterase, putative 0.0071 0.1489 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.202 0.5583
Mycobacterium leprae Probable lipase LipE 0.0071 0.1489 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.1489 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.202 0.5583
Trypanosoma cruzi fatty acid desaturase, putative 0.0136 0.2929 1
Onchocerca volvulus 0.0136 0.2929 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.1489 0.4114
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0071 0.1489 0.0294
Mycobacterium ulcerans hypothetical protein 0.0071 0.1489 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.1489 0.5082
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.1489 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0136 0.2929 1
Leishmania major fatty-acid desaturase, putative 0.0136 0.2929 1
Onchocerca volvulus 0.0071 0.1489 0.5082
Mycobacterium tuberculosis Probable lipase LipE 0.0071 0.1489 0.0294
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0071 0.1489 0.5082
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.1489 1
Onchocerca volvulus 0.0136 0.2929 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.1489 0.5082
Entamoeba histolytica G protein alpha subunit, putative 0.0004 0 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0071 0.1489 1
Mycobacterium tuberculosis Conserved protein 0.0071 0.1489 0.0294
Loa Loa (eye worm) hypothetical protein 0.0071 0.1489 0.5082
Loa Loa (eye worm) beta-lactamase 0.0071 0.1489 0.5082
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1231 0.3401
Toxoplasma gondii ABC1 family protein 0.0071 0.1489 1
Mycobacterium ulcerans lipase LipD 0.0071 0.1489 1
Echinococcus granulosus geminin 0.0168 0.3619 1
Onchocerca volvulus 0.0071 0.1489 0.5082
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.202 0.6897
Trypanosoma cruzi fatty acid desaturase, putative 0.0136 0.2929 1
Mycobacterium tuberculosis Probable esterase LipL 0.0071 0.1489 0.0294
Onchocerca volvulus 0.0071 0.1489 0.5082
Mycobacterium tuberculosis Conserved protein 0.0071 0.1489 0.0294
Trichomonas vaginalis penicillin-binding protein, putative 0.0071 0.1489 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0071 0.1489 0.5082
Brugia malayi acyl-CoA desaturase 0.0136 0.2929 1
Trypanosoma brucei fatty acid desaturase, putative 0.0136 0.2929 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.1489 0.5082
Leishmania major stearic acid desaturase, putative 0.0136 0.2929 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0071 0.1489 1
Echinococcus multilocularis geminin 0.0168 0.3619 1
Plasmodium falciparum stearoyl-CoA desaturase 0.0136 0.2929 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0071 0.1489 0.0294
Schistosoma mansoni hypothetical protein 0.0168 0.3619 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1231 0.3401
Mycobacterium ulcerans esterase/lipase LipP 0.0071 0.1489 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1231 0.3401
Mycobacterium tuberculosis Conserved protein 0.0071 0.1489 0.0294
Mycobacterium leprae conserved hypothetical protein 0.0071 0.1489 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.202 0.6897
Loa Loa (eye worm) acyl-CoA desaturase 0.0136 0.2929 1
Brugia malayi beta-lactamase family protein 0.0071 0.1489 0.5082
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.202 0.5583
Brugia malayi beta-lactamase 0.0071 0.1489 0.5082
Loa Loa (eye worm) hypothetical protein 0.0071 0.1489 0.5082
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0136 0.2929 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.202 0.5583
Echinococcus multilocularis beta LACTamase domain containing family member 0.0071 0.1489 0.4114
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1231 0.3401
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.202 0.5583
Brugia malayi beta-lactamase family protein 0.0071 0.1489 0.5082

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins ChEMBL. 20006498
IC50 (binding) > 10 uM Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction ChEMBL. 20006498

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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